3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile

C57H36N6 — CID 137420961

IUPAC3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C57H36N6/c58-37-38-16-15-25-43(32-38)44-28-30-54-47(33-44)46-26-13-14-27-53(46)63(54)55-31-29-45(56-59-49(39-17-5-1-6-18-39)35-50(60-56)40-19-7-2-8-20-40)34-48(55)57-61-51(41-21-9-3-10-22-41)36-52(62-57)42-23-11-4-12-24-42/h1-36H
InChIKeyJLSJEYWAYXWQCZ-UHFFFAOYSA-N
MW804.96 g/mol
LogP13.90
Rot. Bonds8

About 3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile

3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile (PubChem CID 137420961) has the molecular formula C57H36N6 and a molecular weight of 804.96 g/mol. Its IUPAC name is 3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile
PubChem CID137420961
Molecular FormulaC57H36N6
Molecular Weight804.96 g/mol
Exact Mass804.30
IUPAC Name3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C57H36N6/c58-37-38-16-15-25-43(32-38)44-28-30-54-47(33-44)46-26-13-14-27-53(46)63(54)55-31-29-45(56-59-49(39-17-5-1-6-18-39)35-50(60-56)40-19-7-2-8-20-40)34-48(55)57-61-51(41-21-9-3-10-22-41)36-52(62-57)42-23-11-4-12-24-42/h1-36H
InChIKeyJLSJEYWAYXWQCZ-UHFFFAOYSA-N
XLogP13.90
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.96
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[6-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421440
4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 164743992
4-[3-(4-carbazol-9-yl-3-phenylphenyl)carbazol-9-yl]-3-(4,6-diphenylpyrimidin-2-yl)benzonitrile
CID 164744087
3-[7-(3-cyanophenyl)-9-[4-(4,6-diphenylpyrimidin-2-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137421475
3-[3-[4-[5-(3-cyanophenyl)-2-(3,6-diphenylcarbazol-9-yl)phenyl]-6-[3-(4-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(3,6-diphenylcarbazol-9-yl)phenyl]benzonitrile
CID 170134707
3-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
CID 137421286
4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421119
4-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-3-[4-[2-[3,6-bis(3-cyanophenyl)carbazol-9-yl]-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 138712675
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 137414465
4-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421307
5-[2-[3-[4-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-9-yl]-5-cyanophenyl]benzene-1,3-dicarbonitrile
CID 164743999
4-[3-[4-carbazol-9-yl-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]-3-(2,6-difluorophenyl)benzonitrile
CID 164744045

Frequently Asked Questions

What is the IUPAC name of 3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile?
The IUPAC name of 3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile (CID 137420961) is 3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile.
What is the SMILES notation for 3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile?
The canonical SMILES for 3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile?
The InChIKey is JLSJEYWAYXWQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N6/c58-37-38-16-15-25-43(32-38)44-28-30-54-47(33-44)46-26-13-14-27-53(46)63(54)55-31-29-45(56-59-49(39-17-5-1-6-18-39)35-50(60-56)40-19-7-2-8-20-40)34-48(55)57-61-51(41-21-9-3-10-22-41)36-52(62-57)42-23-11-4-12-24-42/h1-36H.
What are the key properties of 3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile?
3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile has a molecular weight of 804.96 g/mol, XLogP of 13.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[2,4-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 137420961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).